REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1i4y_1_E DATA FIRST_RESID 1 DATA SEQUENCE GFPIPDPYVW DPSFRTFYSI IDDEHKTLFN GIFHLAIDDN ADNLGELRRC DATA SEQUENCE TGKHFLNEQV LMQASQYQFY DEHKKEHETF IHALDNWKGD VKWAKSWLVN DATA SEQUENCE HIKTIDFKYK GKI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.722 174.900 -0.296 0.000 0.946 1 G CA 0.000 44.907 45.100 -0.321 0.000 0.502 2 F N 3.383 123.294 119.950 -0.065 0.000 2.459 2 F HA 0.449 4.973 4.527 -0.004 0.000 0.346 2 F C -1.147 174.644 175.800 -0.016 0.000 1.128 2 F CA -2.186 55.771 58.000 -0.072 0.000 1.268 2 F CB 0.139 39.069 39.000 -0.116 0.000 1.161 2 F HN -0.111 nan 8.300 nan 0.000 0.583 3 P HA 0.097 nan 4.420 nan 0.000 0.269 3 P C -0.558 176.867 177.300 0.208 0.000 1.209 3 P CA -0.055 63.129 63.100 0.140 0.000 0.776 3 P CB 0.775 32.531 31.700 0.093 0.000 0.876 4 I N 3.537 124.228 120.570 0.202 0.000 2.304 4 I HA 0.235 4.402 4.170 -0.005 0.000 0.291 4 I C -1.944 174.347 176.117 0.291 0.000 1.018 4 I CA -2.724 58.748 61.300 0.287 0.000 1.260 4 I CB 0.070 38.211 38.000 0.234 0.000 1.390 4 I HN 0.155 nan 8.210 nan 0.000 0.475 5 P HA 0.086 nan 4.420 nan 0.000 0.265 5 P C -0.645 176.830 177.300 0.292 0.000 1.187 5 P CA 0.336 63.577 63.100 0.235 0.000 0.766 5 P CB 0.540 32.299 31.700 0.097 0.000 0.820 6 D N 1.923 122.441 120.400 0.196 0.000 2.470 6 D HA 0.200 4.837 4.640 -0.005 0.000 0.233 6 D C -2.273 174.115 176.300 0.148 0.000 1.372 6 D CA -1.488 52.628 54.000 0.194 0.000 0.994 6 D CB 0.597 41.486 40.800 0.148 0.000 1.377 6 D HN 0.190 nan 8.370 nan 0.000 0.586 7 P HA 0.051 nan 4.420 nan 0.000 0.268 7 P C -0.558 176.945 177.300 0.338 0.000 1.208 7 P CA -0.206 63.074 63.100 0.300 0.000 0.777 7 P CB 0.417 32.309 31.700 0.321 0.000 0.875 8 Y N 2.040 122.555 120.300 0.358 0.000 2.620 8 Y HA 0.310 4.857 4.550 -0.005 0.000 0.352 8 Y C -0.356 175.757 175.900 0.354 0.000 1.140 8 Y CA 0.132 58.443 58.100 0.352 0.000 1.529 8 Y CB -0.006 38.646 38.460 0.321 0.000 1.321 8 Y HN 0.062 nan 8.280 nan 0.000 0.501 9 V N 5.203 125.068 119.914 -0.082 0.000 3.049 9 V HA 0.151 4.268 4.120 -0.005 0.000 0.309 9 V C -0.875 174.801 176.094 -0.696 0.000 1.148 9 V CA -1.617 60.549 62.300 -0.222 0.000 0.990 9 V CB 1.675 33.410 31.823 -0.148 0.000 1.039 9 V HN 0.715 nan 8.190 nan 0.000 0.430 10 W N 3.216 123.857 121.300 -1.099 0.000 2.158 10 W HA 0.487 5.146 4.660 -0.001 0.000 0.339 10 W C -0.181 175.962 176.519 -0.627 0.000 1.294 10 W CA 0.687 57.173 57.345 -1.432 0.000 1.231 10 W CB 0.696 29.637 29.460 -0.866 0.000 1.143 10 W HN 0.859 nan 8.180 nan 0.000 0.571 11 D N 3.238 123.063 120.400 -0.959 0.000 2.596 11 D HA 0.380 5.017 4.640 -0.005 0.000 0.234 11 D C -2.371 173.128 176.300 -1.335 0.000 1.181 11 D CA -1.894 51.674 54.000 -0.719 0.000 0.856 11 D CB 1.883 42.491 40.800 -0.320 0.000 1.498 11 D HN 0.063 nan 8.370 nan 0.000 0.446 12 P HA -0.203 nan 4.420 nan 0.000 0.219 12 P C 1.109 178.121 177.300 -0.481 0.000 1.144 12 P CA 1.639 64.383 63.100 -0.593 0.000 0.806 12 P CB 0.019 31.598 31.700 -0.202 0.000 0.771 13 S N -2.530 112.885 115.700 -0.476 0.000 2.515 13 S HA -0.049 4.418 4.470 -0.005 0.000 0.231 13 S C 1.366 175.679 174.600 -0.479 0.000 0.987 13 S CA 0.588 58.530 58.200 -0.430 0.000 0.936 13 S CB -1.343 61.567 63.200 -0.483 0.000 0.766 13 S HN 0.083 nan 8.310 nan 0.000 0.528 14 F N 1.665 121.319 119.950 -0.493 0.000 2.727 14 F HA 0.396 4.920 4.527 -0.004 0.000 0.302 14 F C 1.281 177.168 175.800 0.144 0.000 1.097 14 F CA -0.726 57.117 58.000 -0.261 0.000 1.330 14 F CB 0.024 38.676 39.000 -0.581 0.000 1.084 14 F HN 0.067 nan 8.300 nan 0.000 0.578 15 R N 1.256 121.788 120.500 0.054 0.000 2.504 15 R HA -0.038 4.299 4.340 -0.005 0.000 0.291 15 R C 1.157 177.273 176.300 -0.306 0.000 0.974 15 R CA 1.006 57.087 56.100 -0.032 0.000 1.077 15 R CB 0.509 30.566 30.300 -0.404 0.000 0.926 15 R HN 0.265 nan 8.270 nan 0.000 0.407 16 T N 1.453 115.974 114.554 -0.055 0.000 3.014 16 T HA 0.119 4.466 4.350 -0.005 0.000 0.250 16 T C 0.550 175.222 174.700 -0.046 0.000 1.060 16 T CA 0.070 62.184 62.100 0.022 0.000 1.040 16 T CB 0.024 69.223 68.868 0.552 0.000 0.971 16 T HN 0.714 nan 8.240 nan 0.000 0.497 17 F N -0.800 119.125 119.950 -0.041 0.000 2.628 17 F HA -0.118 4.406 4.527 -0.005 0.000 0.319 17 F C -0.680 174.898 175.800 -0.369 0.000 0.645 17 F CA -0.395 57.477 58.000 -0.212 0.000 1.499 17 F CB -2.640 36.176 39.000 -0.306 0.000 1.900 17 F HN 0.298 nan 8.300 nan 0.000 0.308 18 Y N -0.015 120.393 120.300 0.180 0.000 2.402 18 Y HA 0.501 5.048 4.550 -0.006 0.000 0.332 18 Y C 1.408 177.343 175.900 0.058 0.000 0.960 18 Y CA -0.353 57.815 58.100 0.114 0.000 1.228 18 Y CB 1.461 39.981 38.460 0.101 0.000 1.120 18 Y HN -0.029 nan 8.280 nan 0.000 0.491 19 S N 3.083 118.866 115.700 0.139 0.000 2.368 19 S HA -0.256 4.211 4.470 -0.005 0.000 0.226 19 S C 2.086 176.696 174.600 0.017 0.000 1.044 19 S CA 1.899 60.132 58.200 0.054 0.000 1.062 19 S CB -0.230 62.993 63.200 0.038 0.000 0.931 19 S HN 0.853 nan 8.310 nan 0.000 0.440 20 I N 1.691 122.287 120.570 0.043 0.000 2.127 20 I HA -0.194 3.973 4.170 -0.005 0.000 0.241 20 I C 1.858 177.968 176.117 -0.013 0.000 1.075 20 I CA 1.687 62.993 61.300 0.010 0.000 1.334 20 I CB -0.314 37.701 38.000 0.025 0.000 1.040 20 I HN 0.188 nan 8.210 nan 0.000 0.405 21 I N 1.546 122.132 120.570 0.027 0.000 2.118 21 I HA -0.328 3.839 4.170 -0.005 0.000 0.241 21 I C 2.312 178.259 176.117 -0.283 0.000 1.070 21 I CA 1.744 63.019 61.300 -0.043 0.000 1.327 21 I CB -1.867 36.194 38.000 0.101 0.000 1.034 21 I HN 0.316 nan 8.210 nan 0.000 0.405 22 D N 0.873 121.207 120.400 -0.109 0.000 2.144 22 D HA -0.173 4.464 4.640 -0.005 0.000 0.199 22 D C 1.790 177.856 176.300 -0.389 0.000 0.984 22 D CA 1.183 55.112 54.000 -0.118 0.000 0.834 22 D CB -0.272 40.530 40.800 0.003 0.000 0.955 22 D HN 0.333 nan 8.370 nan 0.000 0.465 23 D N 0.626 120.848 120.400 -0.296 0.000 2.144 23 D HA -0.090 4.547 4.640 -0.005 0.000 0.200 23 D C 1.943 178.098 176.300 -0.243 0.000 0.978 23 D CA 0.649 54.466 54.000 -0.304 0.000 0.833 23 D CB -0.163 40.523 40.800 -0.190 0.000 0.961 23 D HN 0.374 nan 8.370 nan 0.000 0.470 24 E N -0.276 119.804 120.200 -0.199 0.000 2.072 24 E HA -0.147 4.200 4.350 -0.005 0.000 0.191 24 E C 1.947 178.423 176.600 -0.206 0.000 0.985 24 E CA 0.662 56.956 56.400 -0.176 0.000 0.801 24 E CB -0.165 29.481 29.700 -0.090 0.000 0.750 24 E HN 0.554 nan 8.360 nan 0.000 0.452 25 H N 0.591 119.485 119.070 -0.293 0.000 2.387 25 H HA -0.084 4.470 4.556 -0.004 0.000 0.299 25 H C 1.984 177.334 175.328 0.038 0.000 1.099 25 H CA 0.923 56.908 56.048 -0.106 0.000 1.315 25 H CB 0.154 30.020 29.762 0.173 0.000 1.380 25 H HN 0.008 nan 8.280 nan 0.000 0.513 26 K N 0.000 120.323 120.400 -0.129 0.000 2.147 26 K HA -0.126 4.191 4.320 -0.005 0.000 0.205 26 K C 2.432 179.040 176.600 0.013 0.000 1.049 26 K CA 1.716 57.904 56.287 -0.165 0.000 0.936 26 K CB -0.070 32.163 32.500 -0.445 0.000 0.722 26 K HN 0.426 nan 8.250 nan 0.000 0.446 27 T N -0.366 114.180 114.554 -0.013 0.000 2.904 27 T HA -0.023 4.324 4.350 -0.005 0.000 0.267 27 T C 1.917 176.658 174.700 0.069 0.000 1.059 27 T CA 0.597 62.707 62.100 0.017 0.000 1.137 27 T CB -0.258 68.600 68.868 -0.016 0.000 0.879 27 T HN 0.052 nan 8.240 nan 0.000 0.467 28 L N -0.946 120.321 121.223 0.073 0.000 2.056 28 L HA 0.074 4.411 4.340 -0.005 0.000 0.207 28 L C 2.616 179.538 176.870 0.087 0.000 1.078 28 L CA 1.443 56.312 54.840 0.049 0.000 0.749 28 L CB -0.780 41.269 42.059 -0.018 0.000 0.901 28 L HN 0.178 nan 8.230 nan 0.000 0.433 29 F N 0.736 120.703 119.950 0.028 0.000 2.102 29 F HA -0.230 4.293 4.527 -0.006 0.000 0.298 29 F C 2.484 178.378 175.800 0.157 0.000 1.105 29 F CA 1.938 59.944 58.000 0.010 0.000 1.239 29 F CB -0.574 38.279 39.000 -0.246 0.000 0.991 29 F HN 0.170 nan 8.300 nan 0.000 0.474 30 N N 0.098 118.959 118.700 0.268 0.000 2.223 30 N HA -0.106 4.631 4.740 -0.005 0.000 0.185 30 N C 2.067 177.762 175.510 0.308 0.000 1.016 30 N CA 1.352 54.522 53.050 0.201 0.000 0.863 30 N CB -0.557 37.998 38.487 0.112 0.000 0.983 30 N HN 0.212 nan 8.380 nan 0.000 0.429 31 G N 0.429 109.373 108.800 0.239 0.000 2.421 31 G HA2 -0.160 3.797 3.960 -0.005 0.000 0.216 31 G HA3 -0.160 3.797 3.960 -0.005 0.000 0.216 31 G C 1.510 176.528 174.900 0.198 0.000 1.171 31 G CA 0.722 45.940 45.100 0.197 0.000 0.775 31 G HN 0.361 nan 8.290 nan 0.000 0.543 32 I N -0.314 120.387 120.570 0.218 0.000 2.439 32 I HA -0.035 4.132 4.170 -0.005 0.000 0.251 32 I C 2.365 178.600 176.117 0.197 0.000 1.139 32 I CA 0.483 61.885 61.300 0.170 0.000 1.438 32 I CB -0.216 37.875 38.000 0.152 0.000 1.085 32 I HN 0.194 nan 8.210 nan 0.000 0.427 33 F N 1.830 121.879 119.950 0.164 0.000 2.069 33 F HA -0.307 4.217 4.527 -0.004 0.000 0.298 33 F C 2.482 178.236 175.800 -0.078 0.000 1.113 33 F CA 2.106 60.136 58.000 0.050 0.000 1.214 33 F CB -0.388 38.589 39.000 -0.040 0.000 0.978 33 F HN 0.093 nan 8.300 nan 0.000 0.474 34 H N -0.342 118.925 119.070 0.328 0.000 2.428 34 H HA -0.060 4.494 4.556 -0.004 0.000 0.296 34 H C 2.374 177.725 175.328 0.038 0.000 1.062 34 H CA 1.362 57.507 56.048 0.161 0.000 1.350 34 H CB -0.251 29.629 29.762 0.196 0.000 1.403 34 H HN 0.290 nan 8.280 nan 0.000 0.533 35 L N 0.198 121.502 121.223 0.135 0.000 2.042 35 L HA -0.223 4.114 4.340 -0.005 0.000 0.210 35 L C 2.487 179.401 176.870 0.072 0.000 1.076 35 L CA 1.120 56.003 54.840 0.072 0.000 0.749 35 L CB -0.444 41.622 42.059 0.011 0.000 0.893 35 L HN 0.401 nan 8.230 nan 0.000 0.432 36 A N -0.279 122.544 122.820 0.005 0.000 1.972 36 A HA -0.168 4.149 4.320 -0.005 0.000 0.219 36 A C 2.063 179.603 177.584 -0.073 0.000 1.169 36 A CA 1.350 53.360 52.037 -0.044 0.000 0.635 36 A CB -0.419 18.498 19.000 -0.139 0.000 0.810 36 A HN 0.454 nan 8.150 nan 0.000 0.446 37 I N -1.329 119.180 120.570 -0.102 0.000 2.339 37 I HA -0.003 4.164 4.170 -0.005 0.000 0.245 37 I C 0.258 176.379 176.117 0.008 0.000 1.096 37 I CA 0.760 62.018 61.300 -0.071 0.000 1.408 37 I CB 0.127 38.079 38.000 -0.081 0.000 1.092 37 I HN 0.172 nan 8.210 nan 0.000 0.423 38 D N 0.761 121.189 120.400 0.046 0.000 2.421 38 D HA 0.086 4.723 4.640 -0.005 0.000 0.254 38 D C -1.045 175.298 176.300 0.072 0.000 1.238 38 D CA -0.417 53.617 54.000 0.057 0.000 0.919 38 D CB 0.842 41.677 40.800 0.058 0.000 1.152 38 D HN -0.084 nan 8.370 nan 0.000 0.552 39 D N 3.350 123.804 120.400 0.090 0.000 2.608 39 D HA 0.084 4.721 4.640 -0.005 0.000 0.224 39 D C -0.095 176.275 176.300 0.116 0.000 1.123 39 D CA -0.043 54.044 54.000 0.144 0.000 1.030 39 D CB -0.336 40.591 40.800 0.212 0.000 1.093 39 D HN 0.547 nan 8.370 nan 0.000 0.497 40 N N -0.643 118.095 118.700 0.064 0.000 2.815 40 N HA 0.495 5.232 4.740 -0.005 0.000 0.315 40 N C 0.891 176.403 175.510 0.004 0.000 1.320 40 N CA -0.891 52.182 53.050 0.039 0.000 0.846 40 N CB 1.063 39.566 38.487 0.026 0.000 1.344 40 N HN -0.058 nan 8.380 nan 0.000 0.593 41 A N 0.264 123.083 122.820 -0.002 0.000 1.902 41 A HA -0.178 4.139 4.320 -0.005 0.000 0.217 41 A C 1.486 179.043 177.584 -0.046 0.000 1.181 41 A CA 1.855 53.876 52.037 -0.026 0.000 0.623 41 A CB -0.880 18.110 19.000 -0.016 0.000 0.818 41 A HN 0.780 nan 8.150 nan 0.000 0.443 42 D N 0.127 120.506 120.400 -0.034 0.000 2.097 42 D HA -0.118 4.519 4.640 -0.005 0.000 0.195 42 D C 1.711 177.980 176.300 -0.052 0.000 0.989 42 D CA 1.335 55.310 54.000 -0.041 0.000 0.827 42 D CB -0.295 40.485 40.800 -0.033 0.000 0.966 42 D HN 0.375 nan 8.370 nan 0.000 0.456 43 N N 0.124 118.799 118.700 -0.042 0.000 2.188 43 N HA -0.096 4.641 4.740 -0.005 0.000 0.184 43 N C 1.752 177.207 175.510 -0.090 0.000 1.018 43 N CA 0.273 53.303 53.050 -0.033 0.000 0.858 43 N CB -0.326 38.173 38.487 0.020 0.000 0.989 43 N HN 0.164 nan 8.380 nan 0.000 0.426 44 L N 0.855 121.989 121.223 -0.149 0.000 2.109 44 L HA 0.111 4.448 4.340 -0.005 0.000 0.207 44 L C 1.996 178.742 176.870 -0.207 0.000 1.086 44 L CA 1.479 56.153 54.840 -0.277 0.000 0.760 44 L CB -1.014 40.833 42.059 -0.354 0.000 0.910 44 L HN 0.122 nan 8.230 nan 0.000 0.437 45 G N -1.043 107.677 108.800 -0.134 0.000 2.421 45 G HA2 -0.341 3.616 3.960 -0.005 0.000 0.216 45 G HA3 -0.341 3.616 3.960 -0.005 0.000 0.216 45 G C 1.466 176.310 174.900 -0.092 0.000 1.171 45 G CA 0.868 45.906 45.100 -0.104 0.000 0.775 45 G HN 0.444 nan 8.290 nan 0.000 0.543 46 E N 0.010 120.165 120.200 -0.075 0.000 2.058 46 E HA -0.135 4.212 4.350 -0.005 0.000 0.194 46 E C 2.323 178.890 176.600 -0.056 0.000 0.997 46 E CA 0.967 57.334 56.400 -0.054 0.000 0.801 46 E CB -0.439 29.240 29.700 -0.036 0.000 0.746 46 E HN 0.303 nan 8.360 nan 0.000 0.450 47 L N 0.415 121.593 121.223 -0.075 0.000 2.056 47 L HA -0.052 4.285 4.340 -0.005 0.000 0.207 47 L C 2.321 179.117 176.870 -0.124 0.000 1.078 47 L CA 1.777 56.568 54.840 -0.081 0.000 0.749 47 L CB -0.596 41.393 42.059 -0.117 0.000 0.901 47 L HN 0.028 nan 8.230 nan 0.000 0.433 48 R N 0.045 120.447 120.500 -0.164 0.000 2.081 48 R HA -0.175 4.162 4.340 -0.005 0.000 0.235 48 R C 2.519 178.745 176.300 -0.124 0.000 1.131 48 R CA 1.985 57.982 56.100 -0.172 0.000 0.960 48 R CB -0.578 29.619 30.300 -0.171 0.000 0.856 48 R HN 0.484 nan 8.270 nan 0.000 0.436 49 R N -0.630 119.815 120.500 -0.092 0.000 2.070 49 R HA -0.126 4.211 4.340 -0.005 0.000 0.232 49 R C 2.123 178.386 176.300 -0.062 0.000 1.138 49 R CA 2.099 58.160 56.100 -0.064 0.000 0.936 49 R CB -0.805 29.466 30.300 -0.048 0.000 0.839 49 R HN 0.356 nan 8.270 nan 0.000 0.429 50 C N 0.214 119.480 119.300 -0.057 0.000 2.413 50 C HA -0.063 4.394 4.460 -0.005 0.000 0.277 50 C C 2.668 177.615 174.990 -0.072 0.000 1.265 50 C CA 1.306 60.300 59.018 -0.040 0.000 1.752 50 C CB -0.956 26.770 27.740 -0.024 0.000 1.998 50 C HN 0.628 nan 8.230 nan 0.000 0.489 51 T N 0.410 114.870 114.554 -0.157 0.000 2.812 51 T HA -0.011 4.336 4.350 -0.005 0.000 0.264 51 T C 2.043 176.463 174.700 -0.466 0.000 1.042 51 T CA 1.664 63.530 62.100 -0.390 0.000 1.140 51 T CB -0.533 68.118 68.868 -0.360 0.000 0.870 51 T HN 0.677 nan 8.240 nan 0.000 0.445 52 G N 1.629 110.302 108.800 -0.211 0.000 2.421 52 G HA2 -0.223 3.734 3.960 -0.005 0.000 0.216 52 G HA3 -0.223 3.734 3.960 -0.005 0.000 0.216 52 G C 1.485 176.371 174.900 -0.023 0.000 1.171 52 G CA 1.099 46.149 45.100 -0.083 0.000 0.775 52 G HN 0.495 nan 8.290 nan 0.000 0.543 53 K N -0.140 120.248 120.400 -0.020 0.000 2.002 53 K HA -0.211 4.106 4.320 -0.005 0.000 0.209 53 K C 2.278 178.915 176.600 0.062 0.000 1.048 53 K CA 1.705 58.005 56.287 0.023 0.000 0.930 53 K CB -0.416 32.096 32.500 0.020 0.000 0.714 53 K HN 0.396 nan 8.250 nan 0.000 0.438 54 H N -0.068 118.986 119.070 -0.026 0.000 2.290 54 H HA -0.152 4.400 4.556 -0.006 0.000 0.298 54 H C 1.698 177.136 175.328 0.183 0.000 1.087 54 H CA 2.323 58.401 56.048 0.050 0.000 1.291 54 H CB -0.366 29.424 29.762 0.047 0.000 1.369 54 H HN 0.199 nan 8.280 nan 0.000 0.492 55 F N -0.102 119.669 119.950 -0.298 0.000 2.126 55 F HA -0.128 4.397 4.527 -0.004 0.000 0.299 55 F C 2.506 178.201 175.800 -0.174 0.000 1.096 55 F CA 1.010 58.725 58.000 -0.474 0.000 1.255 55 F CB -1.278 37.459 39.000 -0.438 0.000 0.997 55 F HN 0.283 nan 8.300 nan 0.000 0.479 56 L N 0.643 121.943 121.223 0.128 0.000 2.005 56 L HA -0.189 4.148 4.340 -0.005 0.000 0.207 56 L C 1.908 178.816 176.870 0.064 0.000 1.072 56 L CA 1.930 56.836 54.840 0.109 0.000 0.744 56 L CB -1.198 40.912 42.059 0.085 0.000 0.895 56 L HN 0.099 nan 8.230 nan 0.000 0.433 57 N N -0.913 117.805 118.700 0.030 0.000 2.104 57 N HA -0.246 4.491 4.740 -0.005 0.000 0.190 57 N C 1.765 177.257 175.510 -0.030 0.000 1.024 57 N CA 1.321 54.377 53.050 0.009 0.000 0.853 57 N CB -0.151 38.356 38.487 0.033 0.000 1.008 57 N HN 0.498 nan 8.380 nan 0.000 0.424 58 E N 1.207 121.362 120.200 -0.075 0.000 2.072 58 E HA -0.202 4.145 4.350 -0.005 0.000 0.191 58 E C 1.857 178.421 176.600 -0.060 0.000 0.985 58 E CA 0.964 57.295 56.400 -0.115 0.000 0.801 58 E CB 0.155 29.773 29.700 -0.136 0.000 0.750 58 E HN 0.393 nan 8.360 nan 0.000 0.452 59 Q N -0.187 119.661 119.800 0.079 0.000 2.124 59 Q HA -0.143 4.194 4.340 -0.005 0.000 0.202 59 Q C 2.273 178.355 176.000 0.136 0.000 0.977 59 Q CA 1.436 57.393 55.803 0.256 0.000 0.850 59 Q CB 0.122 29.076 28.738 0.360 0.000 0.901 59 Q HN 0.192 nan 8.270 nan 0.000 0.429 60 V N 0.757 120.695 119.914 0.040 0.000 2.295 60 V HA -0.243 3.874 4.120 -0.005 0.000 0.246 60 V C 2.104 178.151 176.094 -0.078 0.000 1.049 60 V CA 1.403 63.689 62.300 -0.023 0.000 1.024 60 V CB -0.451 31.364 31.823 -0.014 0.000 0.648 60 V HN 0.324 nan 8.190 nan 0.000 0.447 61 L N -0.683 120.472 121.223 -0.114 0.000 2.083 61 L HA -0.147 4.190 4.340 -0.005 0.000 0.209 61 L C 2.263 179.001 176.870 -0.220 0.000 1.083 61 L CA 1.977 56.703 54.840 -0.191 0.000 0.752 61 L CB -0.502 41.384 42.059 -0.289 0.000 0.899 61 L HN 0.230 nan 8.230 nan 0.000 0.433 62 M N -1.473 118.009 119.600 -0.198 0.000 2.117 62 M HA -0.241 4.236 4.480 -0.005 0.000 0.262 62 M C 2.237 178.504 176.300 -0.055 0.000 1.065 62 M CA 1.732 56.967 55.300 -0.110 0.000 1.114 62 M CB -0.378 32.290 32.600 0.114 0.000 1.361 62 M HN 0.348 nan 8.290 nan 0.000 0.408 63 Q N -0.065 119.636 119.800 -0.165 0.000 2.170 63 Q HA -0.105 4.233 4.340 -0.005 0.000 0.203 63 Q C 2.192 178.107 176.000 -0.142 0.000 0.976 63 Q CA 1.363 57.011 55.803 -0.259 0.000 0.858 63 Q CB -0.292 28.248 28.738 -0.331 0.000 0.907 63 Q HN 0.572 nan 8.270 nan 0.000 0.433 64 A N 0.532 123.285 122.820 -0.111 0.000 1.986 64 A HA -0.157 4.160 4.320 -0.005 0.000 0.220 64 A C 1.923 179.471 177.584 -0.059 0.000 1.171 64 A CA 1.720 53.708 52.037 -0.081 0.000 0.640 64 A CB -0.106 18.845 19.000 -0.082 0.000 0.811 64 A HN 0.215 nan 8.150 nan 0.000 0.451 65 S N -0.997 114.673 115.700 -0.049 0.000 2.602 65 S HA 0.243 4.710 4.470 -0.005 0.000 0.240 65 S C -0.086 174.516 174.600 0.004 0.000 0.992 65 S CA -0.149 58.043 58.200 -0.013 0.000 0.971 65 S CB 0.186 63.389 63.200 0.005 0.000 0.855 65 S HN 0.581 nan 8.310 nan 0.000 0.481 66 Q N 0.664 120.447 119.800 -0.028 0.000 2.451 66 Q HA -0.248 4.089 4.340 -0.005 0.000 0.305 66 Q C -0.486 175.524 176.000 0.018 0.000 1.345 66 Q CA 0.270 56.047 55.803 -0.043 0.000 0.854 66 Q CB -1.781 26.925 28.738 -0.053 0.000 1.162 66 Q HN 0.796 nan 8.270 nan 0.000 0.440 67 Y N 0.832 121.095 120.300 -0.061 0.000 2.916 67 Y HA -0.264 4.283 4.550 -0.004 0.000 0.344 67 Y C 1.640 177.521 175.900 -0.032 0.000 1.282 67 Y CA 1.227 59.326 58.100 -0.001 0.000 1.604 67 Y CB 0.443 38.960 38.460 0.094 0.000 1.207 67 Y HN 0.410 nan 8.280 nan 0.000 0.561 68 Q N 4.512 123.980 119.800 -0.554 0.000 2.197 68 Q HA -0.207 4.130 4.340 -0.005 0.000 0.207 68 Q C 0.160 175.533 176.000 -1.046 0.000 0.984 68 Q CA 1.689 56.995 55.803 -0.828 0.000 0.869 68 Q CB -0.132 27.978 28.738 -1.047 0.000 0.906 68 Q HN 0.815 nan 8.270 nan 0.000 0.426 69 F N -0.706 118.682 119.950 -0.937 0.000 2.837 69 F HA 0.162 4.686 4.527 -0.005 0.000 0.298 69 F C 0.796 176.458 175.800 -0.230 0.000 1.161 69 F CA -0.764 56.922 58.000 -0.522 0.000 1.353 69 F CB 0.081 38.857 39.000 -0.372 0.000 0.951 69 F HN 0.107 nan 8.300 nan 0.000 0.508 70 Y N 1.242 121.460 120.300 -0.137 0.000 2.145 70 Y HA -0.265 4.282 4.550 -0.005 0.000 0.286 70 Y C 1.974 177.961 175.900 0.145 0.000 1.145 70 Y CA 1.828 60.016 58.100 0.147 0.000 1.148 70 Y CB -0.003 38.514 38.460 0.096 0.000 0.981 70 Y HN 0.051 nan 8.280 nan 0.000 0.507 71 D N 0.137 120.585 120.400 0.080 0.000 2.104 71 D HA -0.224 4.413 4.640 -0.005 0.000 0.194 71 D C 1.945 178.232 176.300 -0.021 0.000 0.994 71 D CA 1.970 55.969 54.000 -0.001 0.000 0.830 71 D CB -0.462 40.388 40.800 0.082 0.000 0.959 71 D HN 0.731 nan 8.370 nan 0.000 0.452 72 E N -0.066 120.164 120.200 0.050 0.000 2.110 72 E HA -0.217 4.130 4.350 -0.005 0.000 0.193 72 E C 1.998 178.612 176.600 0.024 0.000 0.988 72 E CA 1.411 57.836 56.400 0.042 0.000 0.804 72 E CB -0.717 29.015 29.700 0.052 0.000 0.745 72 E HN 0.508 nan 8.360 nan 0.000 0.458 73 H N 0.569 119.601 119.070 -0.063 0.000 2.326 73 H HA 0.007 4.560 4.556 -0.005 0.000 0.301 73 H C 2.084 177.176 175.328 -0.393 0.000 1.081 73 H CA 1.689 57.647 56.048 -0.149 0.000 1.334 73 H CB 0.176 29.929 29.762 -0.014 0.000 1.385 73 H HN 0.114 nan 8.280 nan 0.000 0.504 74 K N 0.524 120.762 120.400 -0.271 0.000 2.103 74 K HA -0.195 4.122 4.320 -0.005 0.000 0.207 74 K C 2.546 179.098 176.600 -0.080 0.000 1.048 74 K CA 1.754 57.866 56.287 -0.290 0.000 0.930 74 K CB -0.110 32.131 32.500 -0.431 0.000 0.716 74 K HN 0.283 nan 8.250 nan 0.000 0.444 75 K N 1.311 121.687 120.400 -0.039 0.000 2.097 75 K HA -0.153 4.164 4.320 -0.005 0.000 0.206 75 K C 1.823 178.482 176.600 0.099 0.000 1.049 75 K CA 1.738 58.046 56.287 0.035 0.000 0.933 75 K CB -0.574 31.948 32.500 0.036 0.000 0.717 75 K HN 0.259 nan 8.250 nan 0.000 0.442 76 E N 0.019 120.283 120.200 0.108 0.000 2.106 76 E HA -0.134 4.213 4.350 -0.005 0.000 0.192 76 E C 1.940 178.731 176.600 0.319 0.000 0.984 76 E CA 1.251 57.814 56.400 0.270 0.000 0.806 76 E CB -0.364 29.498 29.700 0.270 0.000 0.750 76 E HN 0.863 nan 8.360 nan 0.000 0.458 77 H N 0.578 119.646 119.070 -0.003 0.000 2.353 77 H HA -0.052 4.501 4.556 -0.004 0.000 0.300 77 H C 2.073 177.428 175.328 0.045 0.000 1.090 77 H CA 1.013 56.847 56.048 -0.357 0.000 1.327 77 H CB 0.217 29.645 29.762 -0.556 0.000 1.383 77 H HN 0.222 nan 8.280 nan 0.000 0.508 78 E N -0.221 120.107 120.200 0.214 0.000 2.110 78 E HA -0.180 4.167 4.350 -0.005 0.000 0.193 78 E C 2.537 179.247 176.600 0.185 0.000 0.988 78 E CA 1.301 57.813 56.400 0.187 0.000 0.804 78 E CB -0.146 29.627 29.700 0.121 0.000 0.745 78 E HN 0.628 nan 8.360 nan 0.000 0.458 79 T N 0.520 115.187 114.554 0.188 0.000 2.777 79 T HA -0.164 4.183 4.350 -0.005 0.000 0.266 79 T C 1.636 176.441 174.700 0.176 0.000 1.040 79 T CA 1.038 63.255 62.100 0.196 0.000 1.141 79 T CB -0.396 nan 68.868 nan 0.000 0.868 79 T HN 0.019 nan 8.240 nan 0.000 0.444 80 F N 1.323 121.175 119.950 -0.164 0.000 2.163 80 F HA 0.062 4.586 4.527 -0.006 0.000 0.297 80 F C 2.069 177.851 175.800 -0.030 0.000 1.094 80 F CA 0.216 57.983 58.000 -0.388 0.000 1.290 80 F CB -0.121 38.247 39.000 -1.053 0.000 1.017 80 F HN 0.084 nan 8.300 nan 0.000 0.483 81 I N -0.018 120.617 120.570 0.108 0.000 2.179 81 I HA -0.320 3.847 4.170 -0.005 0.000 0.242 81 I C 2.435 178.539 176.117 -0.021 0.000 1.088 81 I CA 1.845 63.157 61.300 0.021 0.000 1.357 81 I CB -1.644 36.453 38.000 0.162 0.000 1.051 81 I HN 0.234 nan 8.210 nan 0.000 0.409 82 H N 1.279 120.332 119.070 -0.028 0.000 2.352 82 H HA -0.133 4.420 4.556 -0.005 0.000 0.299 82 H C 2.184 177.472 175.328 -0.067 0.000 1.097 82 H CA 2.154 58.184 56.048 -0.031 0.000 1.311 82 H CB 0.098 29.858 29.762 -0.003 0.000 1.377 82 H HN 0.295 nan 8.280 nan 0.000 0.504 83 A N 0.094 122.883 122.820 -0.052 0.000 1.877 83 A HA -0.116 4.201 4.320 -0.005 0.000 0.216 83 A C 2.280 179.843 177.584 -0.035 0.000 1.186 83 A CA 1.559 53.533 52.037 -0.106 0.000 0.620 83 A CB -0.764 18.199 19.000 -0.062 0.000 0.822 83 A HN 0.392 nan 8.150 nan 0.000 0.443 84 L N 0.142 121.237 121.223 -0.213 0.000 2.083 84 L HA -0.142 4.195 4.340 -0.005 0.000 0.209 84 L C 1.432 178.213 176.870 -0.149 0.000 1.083 84 L CA 1.881 56.558 54.840 -0.272 0.000 0.752 84 L CB -0.706 41.058 42.059 -0.491 0.000 0.899 84 L HN 0.321 nan 8.230 nan 0.000 0.433 85 D N -0.916 119.391 120.400 -0.154 0.000 2.347 85 D HA 0.000 4.637 4.640 -0.005 0.000 0.213 85 D C 0.534 176.752 176.300 -0.136 0.000 0.985 85 D CA 0.568 54.488 54.000 -0.133 0.000 0.879 85 D CB 0.045 40.769 40.800 -0.127 0.000 0.919 85 D HN 0.344 nan 8.370 nan 0.000 0.526 86 N N 0.284 118.889 118.700 -0.160 0.000 2.642 86 N HA -0.016 4.721 4.740 -0.005 0.000 0.308 86 N C -0.664 174.816 175.510 -0.050 0.000 1.914 86 N CA -0.313 52.641 53.050 -0.160 0.000 0.893 86 N CB 0.694 38.977 38.487 -0.339 0.000 1.322 86 N HN 0.223 nan 8.380 nan 0.000 0.490 87 W N 1.594 122.779 121.300 -0.192 0.000 2.322 87 W HA 0.012 4.671 4.660 -0.003 0.000 0.328 87 W C 0.588 177.030 176.519 -0.128 0.000 1.395 87 W CA 0.420 57.670 57.345 -0.157 0.000 1.267 87 W CB 0.599 29.985 29.460 -0.123 0.000 1.259 87 W HN 0.211 nan 8.180 nan 0.000 0.560 88 K N 3.718 123.633 120.400 -0.808 0.000 2.447 88 K HA 0.325 4.642 4.320 -0.005 0.000 0.205 88 K C 0.912 177.015 176.600 -0.827 0.000 1.059 88 K CA 0.458 56.354 56.287 -0.653 0.000 1.065 88 K CB 0.202 32.425 32.500 -0.462 0.000 0.885 88 K HN 1.095 nan 8.250 nan 0.000 0.545 89 G N 0.777 108.652 108.800 -1.542 0.000 2.159 89 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.256 89 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.256 89 G C 0.016 174.579 174.900 -0.562 0.000 0.977 89 G CA 0.136 44.730 45.100 -0.843 0.000 0.652 89 G HN 0.519 nan 8.290 nan 0.000 0.531 90 D N 0.974 120.904 120.400 -0.783 0.000 2.551 90 D HA 0.554 5.191 4.640 -0.005 0.000 0.223 90 D C 1.950 178.304 176.300 0.089 0.000 1.144 90 D CA 0.775 54.617 54.000 -0.263 0.000 1.025 90 D CB 0.225 40.899 40.800 -0.210 0.000 1.085 90 D HN 0.690 nan 8.370 nan 0.000 0.506 91 V N 3.819 123.846 119.914 0.189 0.000 2.490 91 V HA -0.232 3.885 4.120 -0.005 0.000 0.250 91 V C 2.300 178.498 176.094 0.172 0.000 1.061 91 V CA 1.973 64.453 62.300 0.300 0.000 1.064 91 V CB -0.548 31.385 31.823 0.183 0.000 0.670 91 V HN 0.347 nan 8.190 nan 0.000 0.461 92 K N -1.438 119.038 120.400 0.127 0.000 2.057 92 K HA -0.239 4.078 4.320 -0.005 0.000 0.207 92 K C 1.988 178.685 176.600 0.162 0.000 1.049 92 K CA 1.918 58.261 56.287 0.094 0.000 0.931 92 K CB -0.353 32.198 32.500 0.084 0.000 0.714 92 K HN 0.784 nan 8.250 nan 0.000 0.440 93 W N 1.091 122.441 121.300 0.084 0.000 2.381 93 W HA -0.136 4.521 4.660 -0.005 0.000 0.301 93 W C 1.884 178.563 176.519 0.268 0.000 1.205 93 W CA 2.080 59.516 57.345 0.151 0.000 1.285 93 W CB -0.336 29.194 29.460 0.118 0.000 1.133 93 W HN 0.159 nan 8.180 nan 0.000 0.521 94 A N 0.725 123.775 122.820 0.384 0.000 1.902 94 A HA -0.207 4.110 4.320 -0.005 0.000 0.217 94 A C 1.975 179.574 177.584 0.026 0.000 1.181 94 A CA 2.005 54.219 52.037 0.295 0.000 0.623 94 A CB -0.780 18.579 19.000 0.598 0.000 0.818 94 A HN 0.363 nan 8.150 nan 0.000 0.443 95 K N -0.491 119.854 120.400 -0.092 0.000 2.032 95 K HA -0.150 4.167 4.320 -0.005 0.000 0.209 95 K C 2.470 179.036 176.600 -0.056 0.000 1.048 95 K CA 1.610 57.702 56.287 -0.325 0.000 0.927 95 K CB -0.242 31.965 32.500 -0.488 0.000 0.712 95 K HN 0.478 nan 8.250 nan 0.000 0.441 96 S N -0.078 115.588 115.700 -0.057 0.000 2.387 96 S HA -0.156 4.311 4.470 -0.005 0.000 0.226 96 S C 1.660 176.177 174.600 -0.139 0.000 1.026 96 S CA 0.670 58.845 58.200 -0.041 0.000 0.972 96 S CB -0.242 62.936 63.200 -0.036 0.000 0.814 96 S HN 0.503 nan 8.310 nan 0.000 0.477 97 W N 1.443 122.464 121.300 -0.465 0.000 2.355 97 W HA -0.055 4.601 4.660 -0.006 0.000 0.309 97 W C 1.917 178.198 176.519 -0.397 0.000 1.206 97 W CA 1.338 58.354 57.345 -0.548 0.000 1.284 97 W CB -0.553 28.320 29.460 -0.979 0.000 1.145 97 W HN 0.367 nan 8.180 nan 0.000 0.502 98 L N 0.194 121.328 121.223 -0.149 0.000 2.017 98 L HA -0.166 4.171 4.340 -0.005 0.000 0.208 98 L C 2.306 178.993 176.870 -0.304 0.000 1.073 98 L CA 2.017 56.697 54.840 -0.267 0.000 0.745 98 L CB -1.393 40.462 42.059 -0.339 0.000 0.894 98 L HN -0.048 nan 8.230 nan 0.000 0.432 99 V N 0.520 120.347 119.914 -0.145 0.000 2.282 99 V HA -0.342 3.775 4.120 -0.005 0.000 0.249 99 V C 2.388 178.456 176.094 -0.044 0.000 1.057 99 V CA 2.238 64.589 62.300 0.086 0.000 1.032 99 V CB -0.865 31.121 31.823 0.271 0.000 0.645 99 V HN 0.565 nan 8.190 nan 0.000 0.447 100 N N -0.916 117.709 118.700 -0.125 0.000 2.270 100 N HA -0.169 4.568 4.740 -0.005 0.000 0.181 100 N C 1.846 177.134 175.510 -0.369 0.000 1.016 100 N CA 1.465 54.429 53.050 -0.143 0.000 0.870 100 N CB -0.240 38.177 38.487 -0.118 0.000 0.979 100 N HN 0.666 nan 8.380 nan 0.000 0.431 101 H N 1.433 120.077 119.070 -0.710 0.000 2.326 101 H HA 0.091 4.644 4.556 -0.005 0.000 0.301 101 H C 2.128 177.185 175.328 -0.453 0.000 1.081 101 H CA 1.353 56.933 56.048 -0.780 0.000 1.334 101 H CB -0.113 28.876 29.762 -1.288 0.000 1.385 101 H HN 0.089 nan 8.280 nan 0.000 0.504 102 I N 0.276 120.618 120.570 -0.380 0.000 2.163 102 I HA -0.230 3.937 4.170 -0.005 0.000 0.240 102 I C 2.195 177.892 176.117 -0.699 0.000 1.081 102 I CA 1.485 62.578 61.300 -0.345 0.000 1.353 102 I CB -0.249 37.653 38.000 -0.163 0.000 1.054 102 I HN 0.218 nan 8.210 nan 0.000 0.407 103 K N -0.009 119.841 120.400 -0.918 0.000 2.365 103 K HA -0.095 4.222 4.320 -0.005 0.000 0.199 103 K C 1.836 177.958 176.600 -0.796 0.000 1.045 103 K CA 1.782 57.182 56.287 -1.478 0.000 0.962 103 K CB -0.067 31.259 32.500 -1.957 0.000 0.759 103 K HN 0.547 nan 8.250 nan 0.000 0.469 104 T N -2.604 111.682 114.554 -0.447 0.000 2.987 104 T HA 0.154 4.501 4.350 -0.005 0.000 0.248 104 T C 1.656 176.197 174.700 -0.265 0.000 0.997 104 T CA -0.260 61.714 62.100 -0.210 0.000 1.013 104 T CB 0.239 69.054 68.868 -0.087 0.000 1.077 104 T HN -0.141 nan 8.240 nan 0.000 0.483 105 I N 1.864 122.163 120.570 -0.452 0.000 2.729 105 I HA 0.200 4.367 4.170 -0.005 0.000 0.256 105 I C 1.836 177.649 176.117 -0.507 0.000 1.115 105 I CA 0.704 61.666 61.300 -0.562 0.000 1.446 105 I CB -0.826 36.629 38.000 -0.907 0.000 1.176 105 I HN 0.126 nan 8.210 nan 0.000 0.446 106 D N 1.153 121.246 120.400 -0.513 0.000 2.117 106 D HA -0.129 4.508 4.640 -0.005 0.000 0.198 106 D C 2.258 178.183 176.300 -0.624 0.000 0.982 106 D CA 1.252 54.991 54.000 -0.435 0.000 0.828 106 D CB -0.353 40.471 40.800 0.040 0.000 0.967 106 D HN 0.258 nan 8.370 nan 0.000 0.464 107 F N 0.879 120.575 119.950 -0.423 0.000 2.307 107 F HA -0.152 4.372 4.527 -0.006 0.000 0.301 107 F C 2.138 177.835 175.800 -0.172 0.000 1.076 107 F CA 0.244 58.093 58.000 -0.251 0.000 1.383 107 F CB 0.194 39.101 39.000 -0.155 0.000 1.055 107 F HN -0.132 nan 8.300 nan 0.000 0.526 108 K N 0.222 120.627 120.400 0.009 0.000 2.211 108 K HA -0.175 4.142 4.320 -0.005 0.000 0.203 108 K C 1.348 178.119 176.600 0.284 0.000 1.050 108 K CA 1.107 57.483 56.287 0.149 0.000 0.945 108 K CB -0.724 31.880 32.500 0.174 0.000 0.732 108 K HN 0.506 nan 8.250 nan 0.000 0.451 109 Y N 0.147 120.559 120.300 0.187 0.000 2.490 109 Y HA 0.316 4.863 4.550 -0.005 0.000 0.281 109 Y C -0.027 175.941 175.900 0.113 0.000 1.174 109 Y CA -1.111 56.937 58.100 -0.087 0.000 1.295 109 Y CB -0.805 37.275 38.460 -0.634 0.000 1.062 109 Y HN -0.283 nan 8.280 nan 0.000 0.522 110 K N 1.582 122.219 120.400 0.395 0.000 2.491 110 K HA 0.176 4.493 4.320 -0.005 0.000 0.279 110 K C 1.248 178.029 176.600 0.301 0.000 1.026 110 K CA 1.127 57.649 56.287 0.391 0.000 1.070 110 K CB -0.182 32.404 32.500 0.143 0.000 0.887 110 K HN 0.689 nan 8.250 nan 0.000 0.481 111 G N 3.004 111.997 108.800 0.322 0.000 2.168 111 G HA2 -0.331 3.626 3.960 -0.005 0.000 0.263 111 G HA3 -0.331 3.626 3.960 -0.005 0.000 0.263 111 G C 0.538 175.566 174.900 0.214 0.000 0.977 111 G CA 0.676 45.899 45.100 0.205 0.000 0.659 111 G HN 0.682 nan 8.290 nan 0.000 0.533 112 K N -0.525 120.029 120.400 0.258 0.000 2.402 112 K HA 0.457 4.774 4.320 -0.005 0.000 0.204 112 K C 1.101 177.768 176.600 0.112 0.000 1.056 112 K CA 0.673 57.082 56.287 0.202 0.000 1.069 112 K CB 0.684 33.364 32.500 0.300 0.000 0.888 112 K HN 0.732 nan 8.250 nan 0.000 0.546 113 I N 0.000 120.601 120.570 0.052 0.000 2.984 113 I HA 0.000 4.167 4.170 -0.005 0.000 0.288 113 I CA 0.000 61.221 61.300 -0.132 0.000 1.566 113 I CB 0.000 37.732 38.000 -0.447 0.000 1.214 113 I HN 0.000 nan 8.210 nan 0.000 0.494